2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine

C15H17N3O2 — CID 63034722

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine
SMILESc1cc2c(cc1-c1cn3c(n1)CNCC3)OCCCO2
InChIInChI=1S/C15H17N3O2/c1-6-19-13-3-2-11(8-14(13)20-7-1)12-10-18-5-4-16-9-15(18)17-12/h2-3,8,10,16H,1,4-7,9H2
InChIKeyMLQJHZYVTFJKFE-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.81
Rot. Bonds1

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine (PubChem CID 63034722) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine
PubChem CID63034722
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine
SMILESc1cc2c(cc1-c1cn3c(n1)CNCC3)OCCCO2
InChIInChI=1S/C15H17N3O2/c1-6-19-13-3-2-11(8-14(13)20-7-1)12-10-18-5-4-16-9-15(18)17-12/h2-3,8,10,16H,1,4-7,9H2
InChIKeyMLQJHZYVTFJKFE-UHFFFAOYSA-N
XLogP1.81
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine (CID 63034722) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine is c1cc2c(cc1-c1cn3c(n1)CNCC3)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine?
The InChIKey is MLQJHZYVTFJKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-6-19-13-3-2-11(8-14(13)20-7-1)12-10-18-5-4-16-9-15(18)17-12/h2-3,8,10,16H,1,4-7,9H2.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine has a molecular weight of 271.32 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine is sourced from PubChem (CID 63034722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).